ChemSpider 2D Image | 1,1,4,4-Tetrafluoro-1,3-butadiene | C4H2F4

1,1,4,4-Tetrafluoro-1,3-butadiene

  • Molecular FormulaC4H2F4
  • Average mass126.052 Da
  • Monoisotopic mass126.009262 Da
  • ChemSpider ID120032

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,4,4-Tetrafluor-1,3-butadien [German] [ACD/IUPAC Name]
1,1,4,4-Tetrafluoro-1,3-butadiene [ACD/IUPAC Name]
1,1,4,4-Tétrafluoro-1,3-butadiène [French] [ACD/IUPAC Name]
1,3-Butadiene, 1,1,4,4-tetrafluoro- [ACD/Index Name]
1,1,4,4-Tetrafluorobuta-1,3-diene
1,1,4,4-tetrafluorobutadiene
407-70-5 [RN]
CF2CHCHCF2
MFCD26408094 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: -18.3±35.0 °C at 760 mmHg
Vapour Pressure: 3326.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.4±3.0 kJ/mol
Flash Point: -97.2±14.6 °C
Index of Refraction: 1.330
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 193.27
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 193.27
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 13.0±3.0 dyne/cm
Molar Volume: 103.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -134.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  595  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1935
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.92E+004 Pa (594 mm Hg)
  Log Koa (Koawin est  ): 0.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-011 
       Octanol/air (Koa) model:  5.46E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-009 
       Mackay model           :  3.03E-009 
       Octanol/air (Koa) model:  4.37E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5057 E-12 cm3/molecule-sec
      Half-Life =    21.153 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.020736 E-17 cm3/molecule-sec
      Half-Life =    55.266 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.2E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.826 (BCF = 6.694)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.05 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.146  hours
    Half-Life from Model Lake :      106.6  hours   (4.444 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.75  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.47  percent
    Total to Air:               99.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.5            367          1000       
   Water     46.8            360          1000       
   Soil      0.584           720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 131 hr




                    

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